4-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol

• ChemBase ID: 361637
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: c1(CN(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C27H38N2O3/c1-21-6-3-4-7-23(21)18-28-13-11-22(12-14-28)17-29(20-26-8-5-15-32-26)19-24-16-25(31-2)9-10-27(24)30/h3-4,6-7,9-10,16,22,26,30H,5,8,11-15,17-20H2,1-2H3
• InChIKey: VAQHIDREUNSPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 4-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• Synonyms: 4-methoxy-2-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.505903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9926943
• LogD (pH = 7.4): 0.74266267
• Log P: 3.4164097
• Molar Refractivity: 131.2224 cm^3
• Polarizability: 51.047127 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.95
• LOG S: -3.25
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8